2-(5-bromo-3-nitro-2-pyridinyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine

C13H17BrN4O2 — CID 79919408

IUPAC2-(5-bromo-3-nitro-2-pyridinyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
SMILESO=[N+]([O-])c1cc(Br)cnc1N1CCN2CCCCC2C1
InChIInChI=1S/C13H17BrN4O2/c14-10-7-12(18(19)20)13(15-8-10)17-6-5-16-4-2-1-3-11(16)9-17/h7-8,11H,1-6,9H2
InChIKeyDBJKCGWWCCSMNF-UHFFFAOYSA-N
MW341.21 g/mol
LogP2.43
Rot. Bonds2

About 2-(5-bromo-3-nitro-2-pyridinyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine

2-(5-bromo-3-nitro-2-pyridinyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (PubChem CID 79919408) has the molecular formula C13H17BrN4O2 and a molecular weight of 341.21 g/mol. Its IUPAC name is 2-(5-bromo-3-nitro-2-pyridinyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine.

Molecular Properties

Compound Name2-(5-bromo-3-nitro-2-pyridinyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
PubChem CID79919408
Molecular FormulaC13H17BrN4O2
Molecular Weight341.21 g/mol
Exact Mass340.05
IUPAC Name2-(5-bromo-3-nitro-2-pyridinyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
SMILESO=[N+]([O-])c1cc(Br)cnc1N1CCN2CCCCC2C1
InChIInChI=1S/C13H17BrN4O2/c14-10-7-12(18(19)20)13(15-8-10)17-6-5-16-4-2-1-3-11(16)9-17/h7-8,11H,1-6,9H2
InChIKeyDBJKCGWWCCSMNF-UHFFFAOYSA-N
XLogP2.43
TPSA62.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-nitro-2-pyridinyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The IUPAC name of 2-(5-bromo-3-nitro-2-pyridinyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (CID 79919408) is 2-(5-bromo-3-nitro-2-pyridinyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine.
What is the SMILES notation for 2-(5-bromo-3-nitro-2-pyridinyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The canonical SMILES for 2-(5-bromo-3-nitro-2-pyridinyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine is O=[N+]([O-])c1cc(Br)cnc1N1CCN2CCCCC2C1.
What is the InChIKey of 2-(5-bromo-3-nitro-2-pyridinyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The InChIKey is DBJKCGWWCCSMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4O2/c14-10-7-12(18(19)20)13(15-8-10)17-6-5-16-4-2-1-3-11(16)9-17/h7-8,11H,1-6,9H2.
What are the key properties of 2-(5-bromo-3-nitro-2-pyridinyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
2-(5-bromo-3-nitro-2-pyridinyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine has a molecular weight of 341.21 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-nitro-2-pyridinyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine is sourced from PubChem (CID 79919408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).